2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile

C19H15F3N6O — CID 86282195

IUPAC2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile
SMILESCOc1cc(C)c2[nH]ccc2c1C(N)(c1nc2ncc(C#N)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C19H15F3N6O/c1-9-5-13(29-2)14(11-3-4-25-15(9)11)18(24,19(20,21)22)17-27-12-6-10(7-23)8-26-16(12)28-17/h3-6,8,25H,24H2,1-2H3,(H,26,27,28)
InChIKeyZRJJMLANKTYWAF-UHFFFAOYSA-N
MW400.36 g/mol
LogP3.39
Rot. Bonds3

About 2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile

2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile (PubChem CID 86282195) has the molecular formula C19H15F3N6O and a molecular weight of 400.36 g/mol. Its IUPAC name is 2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile
PubChem CID86282195
Molecular FormulaC19H15F3N6O
Molecular Weight400.36 g/mol
Exact Mass400.13
IUPAC Name2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile
SMILESCOc1cc(C)c2[nH]ccc2c1C(N)(c1nc2ncc(C#N)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C19H15F3N6O/c1-9-5-13(29-2)14(11-3-4-25-15(9)11)18(24,19(20,21)22)17-27-12-6-10(7-23)8-26-16(12)28-17/h3-6,8,25H,24H2,1-2H3,(H,26,27,28)
InChIKeyZRJJMLANKTYWAF-UHFFFAOYSA-N
XLogP3.39
TPSA116.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
CID 142471801
6H-Pyrido(4,3-b)carbazole, 1-((2-aminoethyl)amino)-9-methoxy-5-methyl-, hemihydrate
CID 153725
6-(5-methoxy-1-methyl-1H-indol-3-yl)-5H-pyrrolo[2,3-b]pyrazine
CID 9860448
6H-Pyrido(4,3-b)carbazol-1-amine, N-(3-(1H-imidazol-1-yl)propyl)-9-methoxy-5-methyl-
CID 153594
1,2-Ethanediamine, N'-(9-methoxy-5-methyl-6H-pyrido(4,3-b)carbazol-1-yl)-N,N-dimethyl-
CID 153778
N-[4-fluoro-3-[6-(3-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide
CID 76321574
14-Methoxy-5,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-9-carbonitrile
CID 77106236
2-(2-(5-Methoxy-7-methyl-1H-indol-4-yl)propan-2-yl)-3H-imidazo[4,5-b]pyridine-6-carbonitrile
CID 86282201
2-[8-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]-4-methoxy-1H-indole-5-carbonitrile
CID 90174377
2-[2,2,2-trifluoro-1-(2-methoxy-4,6-dimethylphenyl)-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile
CID 91755031
4-[5-(5-methoxy-1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206869
3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pyrimidin-2-yl]benzonitrile
CID 3233106

Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile?
The IUPAC name of 2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile (CID 86282195) is 2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile.
What is the SMILES notation for 2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile?
The canonical SMILES for 2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile is COc1cc(C)c2[nH]ccc2c1C(N)(c1nc2ncc(C#N)cc2[nH]1)C(F)(F)F.
What is the InChIKey of 2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile?
The InChIKey is ZRJJMLANKTYWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O/c1-9-5-13(29-2)14(11-3-4-25-15(9)11)18(24,19(20,21)22)17-27-12-6-10(7-23)8-26-16(12)28-17/h3-6,8,25H,24H2,1-2H3,(H,26,27,28).
What are the key properties of 2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile?
2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 400.36 g/mol, XLogP of 3.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1H-imidazo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 86282195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).